(8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C36H39F2NO2 — CID 129304745

IUPAC(8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc(-c2cc(F)c([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2F)cn1
InChIInChI=1S/C36H39F2NO2/c1-21-6-7-23(20-39-21)27-17-32(38)28(18-31(27)37)29-19-35(5)30(12-13-36(35,41)15-14-34(2,3)4)26-10-8-22-16-24(40)9-11-25(22)33(26)29/h6-7,16-18,20,26,29-30,41H,8-13,19H2,1-5H3/t26-,29+,30-,35-,36+/m0/s1
InChIKeyJHZJRYVRHVETOS-YXXNVPJCSA-N
MW555.71 g/mol
LogP8.02
Rot. Bonds2

About (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304745) has the molecular formula C36H39F2NO2 and a molecular weight of 555.71 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304745
Molecular FormulaC36H39F2NO2
Molecular Weight555.71 g/mol
Exact Mass555.29
IUPAC Name(8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc(-c2cc(F)c([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2F)cn1
InChIInChI=1S/C36H39F2NO2/c1-21-6-7-23(20-39-21)27-17-32(38)28(18-31(27)37)29-19-35(5)30(12-13-36(35,41)15-14-34(2,3)4)26-10-8-22-16-24(40)9-11-25(22)33(26)29/h6-7,16-18,20,26,29-30,41H,8-13,19H2,1-5H3/t26-,29+,30-,35-,36+/m0/s1
InChIKeyJHZJRYVRHVETOS-YXXNVPJCSA-N
XLogP8.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

CID 11555183
CID 11555183
CID 11306419
CID 11306419
CID 44451378
CID 44451378
CID 44451409
CID 44451409
CID 44451463
CID 44451463
CID 44451475
CID 44451475
CID 44451278
CID 44451278
CID 44451341
CID 44451341
CID 44451358
CID 44451358
CID 134415609
CID 134415609
CID 44430392
CID 44430392
CID 66574393
CID 66574393

Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304745) is (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is Cc1ccc(-c2cc(F)c([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2F)cn1.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JHZJRYVRHVETOS-YXXNVPJCSA-N. The full InChI is InChI=1S/C36H39F2NO2/c1-21-6-7-23(20-39-21)27-17-32(38)28(18-31(27)37)29-19-35(5)30(12-13-36(35,41)15-14-34(2,3)4)26-10-8-22-16-24(40)9-11-25(22)33(26)29/h6-7,16-18,20,26,29-30,41H,8-13,19H2,1-5H3/t26-,29+,30-,35-,36+/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 555.71 g/mol, XLogP of 8.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-[2,5-difluoro-4-(6-methyl-3-pyridinyl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).